pharmaclaw-cheminformatics

What problem does it solve?

Advanced cheminformatics workflows for analyzing molecular structures in 3D, enabling conformer generation, pharmacophore mapping, RECAP fragmentation, stereoisomer enumeration, and robust format conversions to accelerate drug discovery and library design.

Core Features & Use Cases

• 3D conformer generation and optimization for drug-like molecules (ETKDG with MMFF/UFF) to support docking and property prediction.
• Pharmacophore mapping, fingerprints, and feature analysis for ADME profiling and scaffold design.
• RECAP fragmentation with leaf/tree analysis to identify building blocks and shared scaffolds for library design.
• Stereoisomer enumeration and analysis to characterize all possible configurations for lead optimization and patent planning.
• Flexible format interconversion between SMILES, SDF, MOL, InChI/InChIKey, PDB, and XYZ for cross-tool interoperability.
• End-to-end workflow via a chain entry that combines conformers, pharmacophore, recap, stereoisomers, and formats to produce a comprehensive molecular profile.

Quick Start

Input a SMILES string and chain through conformer generation, pharmacophore mapping, and format conversions to obtain a complete cheminformatics profile.